Basic information
- CAS
61150-29-6- Standard SMILES
CN1CCN(C2Cc3ccc(F)cc3Sc3cc(F)c(Cl)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O- InChIKey
GCVWRARCMAKUJL-UHFFFAOYSA-N- Molecular formula
- C21H27ClF2N2O6S3
- Average molar mass
- 573.1 g/mol
- Monoisotopic mass
- 572.0687841
Names & identifiers
- Preferred name
- Piperazine, 1-(8-chloro-3,7-difluoro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, methanesulfonate, hydrate (1:2:1)
- IUPAC
- 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid
Names & synonyms
VUFB-1069961150-29-6Piperazine, 1-(8-chloro-3,7-difluoro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, methanesulfonate, hydrate (1:2:1)RefChem:372447DTXSID10976666Methanesulfonic acid--1-(8-chloro-3,7-difluoro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine (2/1)
Database identifiers
- CAS
61150-29-6- PubChem CID
- 3045792
- DTXSID
DTXSID10976666
Properties
Computed structural properties
- Topological polar surface area
- 157 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 1
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 555
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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